1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione

C21H39N3O5 — CID 91388110

IUPAC1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCOC(C)C)c(=O)n(CCCOC(C)C)c1=O
InChIInChI=1S/C21H39N3O5/c1-6-7-8-9-12-22-19(25)23(13-10-15-28-17(2)3)21(27)24(20(22)26)14-11-16-29-18(4)5/h17-18H,6-16H2,1-5H3
InChIKeyHCGXTJGJMJEJPI-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.38
Rot. Bonds15

About 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione

1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 91388110) has the molecular formula C21H39N3O5 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID91388110
Molecular FormulaC21H39N3O5
Molecular Weight413.56 g/mol
Exact Mass413.29
IUPAC Name1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCOC(C)C)c(=O)n(CCCOC(C)C)c1=O
InChIInChI=1S/C21H39N3O5/c1-6-7-8-9-12-22-19(25)23(13-10-15-28-17(2)3)21(27)24(20(22)26)14-11-16-29-18(4)5/h17-18H,6-16H2,1-5H3
InChIKeyHCGXTJGJMJEJPI-UHFFFAOYSA-N
XLogP2.38
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione (CID 91388110) is 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCn1c(=O)n(CCCOC(C)C)c(=O)n(CCCOC(C)C)c1=O.
What is the InChIKey of 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HCGXTJGJMJEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O5/c1-6-7-8-9-12-22-19(25)23(13-10-15-28-17(2)3)21(27)24(20(22)26)14-11-16-29-18(4)5/h17-18H,6-16H2,1-5H3.
What are the key properties of 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione?
1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 413.56 g/mol, XLogP of 2.38, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,5-bis(3-propan-2-yloxypropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 91388110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).